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BDBM45664

E3L002794
Internal ID: BDB002794
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002794/BDB002794.sdf
Basic Properties
Compound ID
E3L002794
Internal ID
BDB002794
Molecular formula
C19H22N4O6
Molecular weight
402.407000
Exact mass
402.153934
XLogP
-0.3404
TPSA
142.4900
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ZHHYPVVUUUFYHG-UHFFFAOYSA-N
SMILES
CC(=O)NC(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1
Aliases
BDBM45664 (preferred) [2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate (source_name) BDBM45664 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45664 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45664 Open - 10.7270/Q21G0JQS
PubChem CID4244537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002794/BDB002794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002794/BDB002794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002794/BDB002794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002794/BDB002794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002794/BDB002794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45664 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1